Information card for entry 2229183

Structure parameters

• Chemical name: (<i>S</i>)-1-Ferrocenyl-3-hydroxy-3-phenylpropan-1-one
• Formula: C19 H18 Fe O2
• Calculated formula: C19 H18 Fe O2
• SMILES: [Fe]12345678([c]9(C(=O)C[C@H](O)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: (<i>S</i>)-1-Ferrocenyl-3-hydroxy-3-phenylpropan-1-one
• Authors of publication: Wang, Ping-An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m183
• a: 10.0609 ± 0.0014 Å
• b: 10.6054 ± 0.0015 Å
• c: 14.335 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes